N-cyclopentyl-N'-{2-[2-(trifluoromethyl)phenyl]ethyl}butanediamide

• ChemBase编号: 562706
• 分子式: C18H23F3N2O2
• 平均质量: 356.3826296
• 单一同位素质量: 356.17116265
• SMILES: C(c1c(CCNC(=O)CCC(=O)NC2CCCC2)cccc1)(F)(F)F
• Canonical SMILES: O=C(CCC(=O)NC1CCCC1)NCCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C18H23F3N2O2/c19-18(20,21)15-8-4-1-5-13(15)11-12-22-16(24)9-10-17(25)23-14-6-2-3-7-14/h1,4-5,8,14H,2-3,6-7,9-12H2,(H,22,24)(H,23,25)
• InChIKey: NSKFBUOXJNUYPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N'-{2-[2-(trifluoromethyl)phenyl]ethyl}butanediamide
• IUPAC传统名: N-cyclopentyl-N'-{2-[2-(trifluoromethyl)phenyl]ethyl}succinamide
• 别名: N-cyclopentyl-N'-{2-[2-(trifluoromethyl)phenyl]ethyl}succinamide

理论计算性质

JChem

• Acid pKa: 14.137618
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.6806686
• LogD (pH = 7.4): 2.6806686
• Log P: 2.6806686
• 摩尔折射率: 88.7293 cm^3
• 极化性: 33.361797 Å^3
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.01
• LOG S: -4.37
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 7